4-(Trifluoromethyl)benzoic acid(455-24-3) IR2
Product Name4-(Trifluoromethyl)benzoic acid
CAS455-24-3
Molecular FormulaC8H5F3O2
Molecular Weight190.12
InChIInChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey SWKPKONEIZGROQ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(C(F)(F)F)C=C1
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MassMS-NW-7153 p-(trifluoromethyl)benzoic acid C8H5F3O2 (Mass of molecular ion: 190)
Source Temperature: 210 °C Sample Temperature: 180 °C Reservoir, 75 eV
28.0 1.6 31.0 1.0 37.0 1.4 38.0 1.8 39.0 1.8 45.0 3.3 49.0 1.0 50.0 9.0 51.0 4.4 57.0 2.1 62.0 1.4 63.0 2.9 69.0 3.5 73.0 1.2 74.0 5.2 75.0 10.7 76.0 3.1 77.0 2.4 81.0 1.0 94.0 1.3 95.0 11.2 96.0 4.3 99.0 2.0 112.0 1.0 113.0 1.0 119.0 1.4 125.0 6.5 126.0 3.8 127.0 3.1 143.0 3.7 144.0 2.9 145.0 68.8 146.0 6.0 161.0 1.2 162.0 2.4 171.0 11.6 172.0 2.3 173.0 100.0 174.0 9.2 190.0 67.8 191.0 6.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H5 F3 O2 0.039 g : 0.5 ml DMSO-d6 p-(trifluoromethyl)benzoic acid 
Assign. Shift(ppm)
A 8.173 B 7.886
Hz ppm Int.3276.85 8.200 37 3270.86 8.185 832 3262.96 8.165 946 3155.69 7.897 1000 3147.57 7.876 884
in DMSO-d6
KBr disc
nujol mull
